121581866
  -OEChem-06192423263D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.4811   -1.0102    1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.7332   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.6997    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.0760   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.0168   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.2893   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3151   -0.0123    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    0.2162    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.3118   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.5834    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.2332   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.3367    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.6588   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    1.4624   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935   -0.3267    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.1116    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    1.4440    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    1.8036    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.6463   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.9659   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.7026    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.3589    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    0.9526    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -3.2493   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -2.5388   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -1.9376   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.3732    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    0.6378   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.8511   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.2450   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    0.0991    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -1.0559   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    2.1221   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.7775    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    1.1560    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581866

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
73
24
65
37
36
62
31
26
42
69
34
47
90
51
88
60
39
9
3
94
48
66
18
11
61
46
76
58
91
6
93
30
43
41
33
83
56
87
23
71
77
82
55
4
15
14
49
13
81
22
10
84
40
79
63
78
25
35
67
68
57
28
19
8
64
5
1
27
20
17
80
75
59
54
12
92
85
52
38
7
89
53
21
16
44
45
50
72
86
29
70
74
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.56
16 0.62
17 -0.14
18 -0.3
2 -0.36
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
35 0.15
4 -0.73
6 0.3
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 12 13 15 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
073F312A00000002

> <PUBCHEM_MMFF94_ENERGY>
34.7295

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261386806773968920
10670039 82 18200891599757465540
10912923 1 16917069919510387999
11128504 68 15985104132906871880
11287383 113 18408886234866157642
12236239 1 15985104102499020993
12555020 224 8070028844128102137
12596602 18 16226043435948453192
12616971 3 17774992463143420942
12730499 353 18201445787655336534
128620 24 18342176643889848679
13631057 29 17487602246840514311
13914758 101 13984928620548254655
13955234 65 18130788920081790358
14251732 16 18336546122200839963
14366163 111 14764342756697872642
14528608 73 17418371415534618544
15375358 24 18409170991198233115
15531645 54 9295294936671305707
15961568 22 17895202129728234956
17349148 13 14851608760594105722
17834072 8 10303819773841032600
17844677 252 18058458616224497260
18222031 100 13695865901320190698
18785283 64 18193561287924306496
192875 21 14851612063371228870
19489759 90 16950279602906466225
20369508 70 10953458540370320550
204376 136 18131068251400042934
20645477 70 18059297535323535014
21079973 296 18187370930322420459
21150785 3 18130775764717925389
21728266 224 16950562229040011867
23402539 116 17748823029761366607
23557571 272 18113905905466170580
23559900 14 17969518030054276854
239999 70 18342462483171166790
2916195 48 18333446547393360593
312423 11 17058946454762299786
351380 180 17894911840955840208
3545911 37 18412267238054826646
4325135 7 18272367615676584159
449060 50 18343585144308080110
5104073 3 18189338982984526625
542803 24 16272210786125004121
543368 44 16630519682729748320
573450 72 16805601443344232889
621550 34 18411419475629196374
67856867 119 17023758951389108684
9971528 1 15430036531290382166

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
14.24
1.75
1.05
5.3
0.28
0.06
-4.2
-2.79
2.22
0.5
-0.08
0.17
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.588

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
